# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 14 12:01:34 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: (1~{R},3~{S},5~{R})-~{N}2-(1-aminocarbonylindol-3-yl)-~{N}3-[3-(trifluoromethyloxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc4cccc(OC(F)(F)F)c4)c5ccccc15
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 8RZ  8RZ  (1~{R},3~{S},5~{R})-~{N}2-(1-aminocarbonylindol-3-yl)-~{N}3-[3-(trifluoromethyloxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide  ligand  55  35  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8RZ
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 8RZ  C4   C  CH1   0  -0.281   1.0190  -4.5118   0.9681
 8RZ  C14  C  CR16  0  -0.261   7.0685   0.3087   1.3696
 8RZ  C5   C  CH1   0  -0.152   1.8290  -3.2675   1.0388
 8RZ  C6   C  CH2   0  -0.484   2.2655  -4.3901   0.1404
 8RZ  C11  C  CR56  0   0.376   5.3332   1.7983  -0.1916
 8RZ  C8   C  CR5   0   0.237   3.5709   0.3403  -0.0778
 8RZ  C9   C  CR15  0  -0.079   3.1954   1.4102  -0.8228
 8RZ  C12  C  CR56  0  -0.027   4.9275   0.5638   0.3448
 8RZ  C13  C  CR16  0  -0.336   5.8023  -0.1872   1.1299
 8RZ  N1   N  NT    0  -0.504   1.0623  -2.2282   0.4118
 8RZ  N2   N  NH1   0  -0.798   2.8750  -0.8086   0.2626
 8RZ  C3   C  CH2   0  -0.444  -0.3256  -4.1521   0.3778
 8RZ  N3   N  NR5   0  -0.636   4.2585   2.3137  -0.8968
 8RZ  C1   C  C     0   0.557  -1.3358  -1.8467   0.1065
 8RZ  C2   C  CH1   0  -0.221  -0.1438  -2.7395  -0.2148
 8RZ  N4   N  NH2   0  -0.836   3.0229   3.9770  -1.9274
 8RZ  O2   O  O     0  -0.487   5.2790   4.1194  -1.8354
 8RZ  C15  C  CR16  0  -0.268   7.4616   1.5408   0.8346
 8RZ  C16  C  CR16  0  -0.288   6.6102   2.3014   0.0526
 8RZ  O3   O  O     0  -0.515   0.9120  -0.3078  -0.7650
 8RZ  N5   N  NH1   0  -0.748  -2.1909  -1.6902  -0.9335
 8RZ  C17  C  CR6   0   0.390  -3.3927  -0.9842  -0.9823
 8RZ  C18  C  CR16  0  -0.342  -3.9925  -0.8381  -2.2359
 8RZ  C19  C  CR16  0  -0.242  -5.1843  -0.1507  -2.3694
 8RZ  C20  C  CR16  0  -0.323  -5.8144   0.4052  -1.2638
 8RZ  C21  C  CR6   0   0.347  -5.2107   0.2414  -0.0320
 8RZ  O4   O  O2    0  -0.526  -5.7813   0.8330   1.0914
 8RZ  C22  C  CT    0   1.072  -6.7098   0.1428   1.7631
 8RZ  F1   F  F     0  -0.277  -7.0478   0.8545   2.8269
 8RZ  F2   F  F     0  -0.299  -7.8115  -0.0801   1.0427
 8RZ  F3   F  F     0  -0.299  -6.2732  -1.0487   2.1744
 8RZ  C23  C  CR16  0  -0.381  -4.0158  -0.4370   0.1387
 8RZ  H1   H  HCH1  0   0.282   1.0311  -5.2060   1.7979
 8RZ  H2   H  HCR6  0   0.258   7.7616  -0.2563   1.9782
 8RZ  H3   H  HCH1  0   0.292   2.3795  -2.9993   1.9333
 8RZ  H4   H  HCH2  0   0.271   3.1179  -4.9799   0.4518
 8RZ  H5   H  HCH2  0   0.262   2.1868  -4.2443  -0.9312
 8RZ  H6   H  HCR5  0   0.306   2.2741   1.5901  -1.3439
 8RZ  H7   H  HCR6  0   0.249   5.5055  -1.1397   1.5518
 8RZ  H8   H  HNH1  0   0.425   3.3971  -1.5118   0.7595
 8RZ  H9   H  HCH2  0   0.268  -0.6735  -4.8498  -0.3831
 8RZ  H10  H  HCH2  0   0.265  -1.0627  -4.1445   1.1823
 8RZ  H11  H  HCH1  0   0.287  -0.0058  -2.8100  -1.2987
 8RZ  H12  H  HNH2  0   0.417   2.1850   3.6805  -1.4562
 8RZ  H13  H  HNH2  0   0.414   2.9763   4.8803  -2.3694
 8RZ  H14  H  HCR6  0   0.258   8.4587   1.9110   1.0342
 8RZ  H15  H  HCR6  0   0.276   6.9378   3.2448  -0.3523
 8RZ  H16  H  HNH1  0   0.420  -1.8950  -2.0823  -1.8150
 8RZ  H17  H  HCR6  0   0.281  -3.5152  -1.2588  -3.1124
 8RZ  H18  H  HCR6  0   0.274  -5.6275  -0.0400  -3.3496
 8RZ  H19  H  HCR6  0   0.280  -6.7343   0.9634  -1.3691
 8RZ  H20  H  HCR6  0   0.301  -3.5808  -0.5201   1.1212
 8RZ  C7   C  C     0   0.758   1.5811  -1.0691  -0.0795
 8RZ  O1   O  O     0  -0.452  -1.5020  -1.3839   1.2164
 8RZ  C10  C  C     0   0.683   4.2444   3.5361  -1.5733

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 8RZ  O2   C10  double    1.216  0.020  1.216
 8RZ  C6   C5   single    1.503  0.020  1.503
 8RZ  C6   C4   single    1.501  0.020  1.501
 8RZ  C5   C4   single    1.486  0.020  1.486
 8RZ  C5   N1   single    1.436  0.020  1.436
 8RZ  C4   C3   single    1.512  0.020  1.512
 8RZ  C10  N3   single    1.397  0.020  1.397
 8RZ  C10  N4   single    1.346  0.020  1.346
 8RZ  C9   N3   aromatic  1.397  0.020  1.397
 8RZ  C9   C8   aromatic  1.357  0.020  1.357
 8RZ  N2   C8   single    1.386  0.020  1.386
 8RZ  N2   C7   single    1.364  0.020  1.364
 8RZ  N3   C11  aromatic  1.385  0.020  1.385
 8RZ  C8   C12  aromatic  1.438  0.020  1.438
 8RZ  C11  C12  aromatic  1.406  0.020  1.406
 8RZ  C11  C16  aromatic  1.394  0.020  1.394
 8RZ  C12  C13  aromatic  1.395  0.020  1.395
 8RZ  N1   C7   single    1.362  0.020  1.362
 8RZ  N1   C2   single    1.452  0.020  1.452
 8RZ  C16  C15  aromatic  1.384  0.020  1.384
 8RZ  C13  C14  aromatic  1.381  0.020  1.381
 8RZ  C7   O3   double    1.224  0.020  1.224
 8RZ  C3   C2   single    1.543  0.020  1.543
 8RZ  C14  C15  aromatic  1.400  0.020  1.400
 8RZ  C2   C1   single    1.524  0.020  1.524
 8RZ  O1   C1   double    1.214  0.020  1.214
 8RZ  C1   N5   single    1.355  0.020  1.355
 8RZ  N5   C17  single    1.395  0.020  1.395
 8RZ  C17  C18  aromatic  1.397  0.020  1.397
 8RZ  C17  C23  aromatic  1.394  0.020  1.394
 8RZ  C18  C19  aromatic  1.382  0.020  1.382
 8RZ  C23  C21  aromatic  1.385  0.020  1.385
 8RZ  C19  C20  aromatic  1.389  0.020  1.389
 8RZ  C21  C20  aromatic  1.382  0.020  1.382
 8RZ  C21  O4   single    1.392  0.020  1.392
 8RZ  F2   C22  single    1.335  0.020  1.335
 8RZ  O4   C22  single    1.338  0.020  1.338
 8RZ  C22  F3   single    1.334  0.020  1.334
 8RZ  C22  F1   single    1.324  0.020  1.324
 8RZ  C4   H1   single    0.970  0.020  1.090
 8RZ  C14  H2   single    0.930  0.020  1.080
 8RZ  C5   H3   single    0.970  0.020  1.090
 8RZ  C6   H4   single    0.970  0.020  1.090
 8RZ  C6   H5   single    0.970  0.020  1.090
 8RZ  C9   H6   single    0.930  0.020  1.080
 8RZ  C13  H7   single    0.930  0.020  1.080
 8RZ  N2   H8   single    0.860  0.020  1.020
 8RZ  C3   H9   single    0.970  0.020  1.090
 8RZ  C3   H10  single    0.970  0.020  1.090
 8RZ  C2   H11  single    0.970  0.020  1.090
 8RZ  N4   H12  single    0.890  0.020  1.040
 8RZ  N4   H13  single    0.890  0.020  1.040
 8RZ  C15  H14  single    0.930  0.020  1.080
 8RZ  C16  H15  single    0.930  0.020  1.080
 8RZ  N5   H16  single    0.860  0.020  1.020
 8RZ  C18  H17  single    0.930  0.020  1.080
 8RZ  C19  H18  single    0.930  0.020  1.080
 8RZ  C20  H19  single    0.930  0.020  1.080
 8RZ  C23  H20  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 8RZ  H1   C4   C3   117.52  3.000
 8RZ  H1   C4   C6   117.75  3.000
 8RZ  C3   C4   C6   120.26  3.000
 8RZ  H1   C4   C5   119.64  3.000
 8RZ  C3   C4   C5   107.70  3.000
 8RZ  C6   C4   C5    60.39  3.000
 8RZ  H2   C14  C15  119.66  3.000
 8RZ  H2   C14  C13  119.85  3.000
 8RZ  C15  C14  C13  120.49  3.000
 8RZ  H3   C5   N1   116.90  3.000
 8RZ  H3   C5   C6   122.05  3.000
 8RZ  N1   C5   C6   115.77  3.000
 8RZ  H3   C5   C4   121.54  3.000
 8RZ  N1   C5   C4   107.11  3.000
 8RZ  C6   C5   C4    60.29  3.000
 8RZ  H5   C6   H4   114.50  3.000
 8RZ  H5   C6   C5   118.00  3.000
 8RZ  H4   C6   C5   117.63  3.000
 8RZ  H5   C6   C4   119.71  3.000
 8RZ  H4   C6   C4   116.81  3.000
 8RZ  C5   C6   C4    59.32  3.000
 8RZ  C16  C11  N3   131.73  3.000
 8RZ  C16  C11  C12  120.96  3.000
 8RZ  N3   C11  C12  107.29  3.000
 8RZ  N2   C8   C12  122.02  3.000
 8RZ  C12  C8   C9   107.45  3.000
 8RZ  N2   C8   C9   130.53  3.000
 8RZ  H6   C9   N3   121.26  3.000
 8RZ  H6   C9   C8   129.50  3.000
 8RZ  N3   C9   C8   109.18  3.000
 8RZ  C13  C12  C8   132.31  3.000
 8RZ  C13  C12  C11  120.44  3.000
 8RZ  C8   C12  C11  107.25  3.000
 8RZ  H7   C13  C12  121.39  3.000
 8RZ  H7   C13  C14  119.96  3.000
 8RZ  C12  C13  C14  118.65  3.000
 8RZ  C2   N1   C7   117.42  3.000
 8RZ  C2   N1   C5   112.15  3.000
 8RZ  C7   N1   C5   124.78  3.000
 8RZ  H8   N2   C8   116.10  3.000
 8RZ  H8   N2   C7   118.84  3.000
 8RZ  C8   N2   C7   124.98  3.000
 8RZ  H10  C3   H9   107.68  3.000
 8RZ  H10  C3   C2   110.88  3.000
 8RZ  H9   C3   C2   110.84  3.000
 8RZ  H10  C3   C4   108.34  3.000
 8RZ  H9   C3   C4   113.85  3.000
 8RZ  C2   C3   C4   105.25  3.000
 8RZ  C10  N3   C9   125.72  3.000
 8RZ  C9   N3   C11  108.83  3.000
 8RZ  C10  N3   C11  125.45  3.000
 8RZ  N5   C1   C2   113.55  3.000
 8RZ  N5   C1   O1   124.82  3.000
 8RZ  C2   C1   O1   121.56  3.000
 8RZ  H11  C2   C1   110.19  3.000
 8RZ  H11  C2   C3   109.65  3.000
 8RZ  C1   C2   C3   111.31  3.000
 8RZ  H11  C2   N1   110.19  3.000
 8RZ  C1   C2   N1   110.64  3.000
 8RZ  C3   C2   N1   104.75  3.000
 8RZ  H13  N4   H12  115.57  3.000
 8RZ  H13  N4   C10  116.83  3.000
 8RZ  H12  N4   C10  122.42  3.000
 8RZ  H14  C15  C16  118.89  3.000
 8RZ  H14  C15  C14  119.30  3.000
 8RZ  C16  C15  C14  121.81  3.000
 8RZ  H15  C16  C15  120.43  3.000
 8RZ  H15  C16  C11  121.91  3.000
 8RZ  C15  C16  C11  117.65  3.000
 8RZ  H16  N5   C17  114.76  3.000
 8RZ  H16  N5   C1   116.13  3.000
 8RZ  C17  N5   C1   128.97  3.000
 8RZ  C23  C17  C18  119.23  3.000
 8RZ  C23  C17  N5   123.75  3.000
 8RZ  C18  C17  N5   117.02  3.000
 8RZ  H17  C18  C19  119.67  3.000
 8RZ  H17  C18  C17  119.75  3.000
 8RZ  C19  C18  C17  120.58  3.000
 8RZ  H18  C19  C20  119.65  3.000
 8RZ  H18  C19  C18  119.46  3.000
 8RZ  C20  C19  C18  120.89  3.000
 8RZ  H19  C20  C21  121.33  3.000
 8RZ  H19  C20  C19  121.01  3.000
 8RZ  C21  C20  C19  117.65  3.000
 8RZ  C23  C21  O4   117.55  3.000
 8RZ  O4   C21  C20  119.34  3.000
 8RZ  C23  C21  C20  123.03  3.000
 8RZ  C22  O4   C21  118.06  3.000
 8RZ  F3   C22  F2   106.70  3.000
 8RZ  F3   C22  F1   108.42  3.000
 8RZ  F2   C22  F1   108.22  3.000
 8RZ  F1   C22  O4   107.65  3.000
 8RZ  F3   C22  O4   112.86  3.000
 8RZ  F2   C22  O4   112.83  3.000
 8RZ  H20  C23  C21  119.90  3.000
 8RZ  H20  C23  C17  121.49  3.000
 8RZ  C21  C23  C17  118.61  3.000
 8RZ  O3   C7   N2   122.73  3.000
 8RZ  O3   C7   N1   121.57  3.000
 8RZ  N2   C7   N1   115.70  3.000
 8RZ  O2   C10  N4   123.93  3.000
 8RZ  N4   C10  N3   115.03  3.000
 8RZ  O2   C10  N3   121.02  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 8RZ  CONST_01  C8   C12  C13  C14  180.00   0.0  0
 8RZ  CONST_02  C11  C12  C13  C14    0.00   0.0  0
 8RZ  CONST_03  C11  C16  C15  C14    0.00   0.0  0
 8RZ  CONST_04  C8   C9   N3   C11    0.00   0.0  0
 8RZ  CONST_05  C9   C8   C12  C11    0.00   0.0  0
 8RZ  CONST_06  N3   C11  C12  C8     0.00   0.0  0
 8RZ  CONST_07  C16  C11  C12  C8   180.00   0.0  0
 8RZ  CONST_08  C12  C11  N3   C9     0.00   0.0  0
 8RZ  CONST_09  C16  C11  N3   C9   180.00   0.0  0
 8RZ  CONST_10  C13  C12  C8   C9   180.00   0.0  0
 8RZ  CONST_11  N3   C9   C8   C12    0.00   0.0  0
 8RZ  CONST_12  C15  C16  C11  C12    0.00   0.0  0
 8RZ  CONST_13  C15  C14  C13  C12    0.00   0.0  0
 8RZ  CONST_14  N3   C11  C12  C13  180.00   0.0  0
 8RZ  CONST_15  C16  C11  C12  C13    0.00   0.0  0
 8RZ  CONST_16  C16  C15  C14  C13    0.00   0.0  0
 8RZ  CONST_17  C15  C16  C11  N3   180.00   0.0  0
 8RZ  CONST_18  C20  C19  C18  C17    0.00   0.0  0
 8RZ  CONST_19  C20  C21  C23  C17    0.00   0.0  0
 8RZ  CONST_20  C21  C23  C17  C18    0.00   0.0  0
 8RZ  CONST_21  C21  C20  C19  C18    0.00   0.0  0
 8RZ  CONST_22  C23  C17  C18  C19    0.00   0.0  0
 8RZ  CONST_23  C23  C21  C20  C19    0.00   0.0  0
 8RZ  CONST_24  N2   C8   C12  C11  180.00   0.0  0
 8RZ  CONST_25  C10  N3   C9   C8   180.00   0.0  0
 8RZ  CONST_26  C12  C11  N3   C10  180.00   0.0  0
 8RZ  CONST_27  C16  C11  N3   C10    0.00   0.0  0
 8RZ  CONST_28  N2   C8   C12  C13    0.00   0.0  0
 8RZ  CONST_29  N3   C9   C8   N2   180.00   0.0  0
 8RZ  CONST_30  C19  C18  C17  N5   180.00   0.0  0
 8RZ  CONST_31  C21  C23  C17  N5   180.00   0.0  0
 8RZ  CONST_32  O4   C21  C23  C17  180.00   0.0  0
 8RZ  CONST_33  O4   C21  C20  C19  180.00   0.0  0
 8RZ  CONST_34  H15  C16  C15  C14  180.00   0.0  0
 8RZ  CONST_35  H6   C9   N3   C11  180.00   0.0  0
 8RZ  CONST_36  H7   C13  C12  C11  180.00   0.0  0
 8RZ  CONST_37  H14  C15  C16  C11  180.00   0.0  0
 8RZ  CONST_38  H2   C14  C13  C12  180.00   0.0  0
 8RZ  CONST_39  H18  C19  C18  C17  180.00   0.0  0
 8RZ  CONST_40  H20  C23  C17  C18  180.00   0.0  0
 8RZ  CONST_41  H19  C20  C19  C18  180.00   0.0  0
 8RZ  CONST_42  H17  C18  C19  C20  180.00   0.0  0
 8RZ  CONST_43  O3   C7   N1   C5   180.00   0.0  0
 8RZ  CONST_47  C17  N5   C1   C2   180.00   0.0  0
 8RZ  CONST_48  C9   C8   N2   C7     0.00   0.0  0
 8RZ  CONST_49  C12  C8   N2   C7   180.00   0.0  0
 8RZ  CONST_50  N1   C7   N2   C8   180.00   0.0  0
 8RZ  CONST_51  C18  C17  N5   C1   180.00   0.0  0
 8RZ  CONST_52  C23  C17  N5   C1     0.00   0.0  0
 8RZ  CONST_53  N2   C7   N1   C5     0.00   0.0  0
 8RZ  CONST_54  N4   C10  N3   C11  180.00   0.0  0
 8RZ  CONST_55  N4   C10  N3   C9     0.00   0.0  0
 8RZ  CONST_57  H8   N2   C8   C9   180.00   0.0  0
 8RZ  CONST_58  H16  N5   C17  C18    0.00   0.0  0
 8RZ  CONST_59  O3   C7   N2   C8     0.00   0.0  0
 8RZ  CONST_60  C17  N5   C1   O1     0.00   0.0  0
 8RZ  CONST_62  H13  N4   C10  N3   180.00   0.0  0
 8RZ  Var_01    N1   C5   C6   C4   -95.78  30.0  1
 8RZ  Var_02    C2   N1   C5   C4    -6.86  30.0  1
 8RZ  Var_03    C3   C4   C6   C5    94.21  30.0  1
 8RZ  Var_04    C2   C3   C4   C5    13.82  30.0  1
 8RZ  Var_05    C23  C21  O4   C22  -94.89  30.0  1
 8RZ  Var_06    F2   C22  O4   C21  -64.46  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 8RZ  chir_03  C2  N1  C3  C1  negativ
 8RZ  chir_04  C4  C6  C5  C3  both
 8RZ  chir_05  C5  N1  C6  C4  both

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 8RZ  plan-1  N5   0.020
 8RZ  plan-1  C17  0.020
 8RZ  plan-1  C18  0.020
 8RZ  plan-1  C19  0.020
 8RZ  plan-1  C20  0.020
 8RZ  plan-1  C21  0.020
 8RZ  plan-1  O4   0.020
 8RZ  plan-1  C23  0.020
 8RZ  plan-1  H17  0.020
 8RZ  plan-1  H18  0.020
 8RZ  plan-1  H19  0.020
 8RZ  plan-1  H20  0.020
 8RZ  plan-2  C1   0.020
 8RZ  plan-2  C2   0.020
 8RZ  plan-2  N5   0.020
 8RZ  plan-2  C17  0.020
 8RZ  plan-2  H16  0.020
 8RZ  plan-2  O1   0.020
 8RZ  plan-3  C5   0.020
 8RZ  plan-3  C8   0.020
 8RZ  plan-3  N1   0.020
 8RZ  plan-3  N2   0.020
 8RZ  plan-3  C2   0.020
 8RZ  plan-3  O3   0.020
 8RZ  plan-3  H8   0.020
 8RZ  plan-3  C7   0.020
 8RZ  plan-4  C14  0.020
 8RZ  plan-4  C11  0.020
 8RZ  plan-4  C8   0.020
 8RZ  plan-4  C9   0.020
 8RZ  plan-4  C12  0.020
 8RZ  plan-4  C13  0.020
 8RZ  plan-4  N2   0.020
 8RZ  plan-4  N3   0.020
 8RZ  plan-4  N4   0.020
 8RZ  plan-4  O2   0.020
 8RZ  plan-4  C15  0.020
 8RZ  plan-4  C16  0.020
 8RZ  plan-4  H2   0.020
 8RZ  plan-4  H6   0.020
 8RZ  plan-4  H7   0.020
 8RZ  plan-4  H12  0.020
 8RZ  plan-4  H13  0.020
 8RZ  plan-4  H14  0.020
 8RZ  plan-4  H15  0.020
 8RZ  plan-4  C10  0.020

